NPASS drugs

Drug Information

Drug ID:	NPD5717
Drug Name:	Isopropamide
Molecular Formula:	C23H32N2O
Canonical SMILES:	CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=N)O)C)C
Standard InCHI:	InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
Standard InCHIKey:	JTPUMZTWMWIVPA-UHFFFAOYSA-O
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5717

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	100
0.1-0.2	679
0.2-0.3	2921
0.3-0.4	11032
0.4-0.5	12077
0.5-0.6	3451
0.6-0.7	572
0.7-0.8	57
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.81	NPC172128
Intermediate Similarity	0.781	NPC311242
Intermediate Similarity	0.7731	NPC109151
Intermediate Similarity	0.7714	NPC25565
Intermediate Similarity	0.7679	NPC292758
Intermediate Similarity	0.7679	NPC65855
Intermediate Similarity	0.7642	NPC473501
Intermediate Similarity	0.7642	NPC475439
Intermediate Similarity	0.7619	NPC303045
Intermediate Similarity	0.7619	NPC161972
Intermediate Similarity	0.7573	NPC471307
Intermediate Similarity	0.7573	NPC74936
Intermediate Similarity	0.7573	NPC209764
Intermediate Similarity	0.7573	NPC316108
Intermediate Similarity	0.7573	NPC159178
Intermediate Similarity	0.7573	NPC141139
Intermediate Similarity	0.7573	NPC78041
Intermediate Similarity	0.7573	NPC121872
Intermediate Similarity	0.7521	NPC470544
Intermediate Similarity	0.75	NPC226438
Intermediate Similarity	0.75	NPC71684
Intermediate Similarity	0.7477	NPC211551
Intermediate Similarity	0.7477	NPC33168
Intermediate Similarity	0.7476	NPC470877
Intermediate Similarity	0.7458	NPC470545
Intermediate Similarity	0.7453	NPC58674
Intermediate Similarity	0.7449	NPC192623
Intermediate Similarity	0.7395	NPC470546
Intermediate Similarity	0.7358	NPC471309
Intermediate Similarity	0.735	NPC33742
Intermediate Similarity	0.7304	NPC319579
Intermediate Similarity	0.7273	NPC214200
Intermediate Similarity	0.7273	NPC228400
Intermediate Similarity	0.7266	NPC3202
Intermediate Similarity	0.7265	NPC276949
Intermediate Similarity	0.7265	NPC35850
Intermediate Similarity	0.7232	NPC194390
Intermediate Similarity	0.7232	NPC113326
Intermediate Similarity	0.7232	NPC224610
Intermediate Similarity	0.7232	NPC88267
Intermediate Similarity	0.7222	NPC111428
Intermediate Similarity	0.72	NPC231986
Intermediate Similarity	0.7115	NPC471638
Intermediate Similarity	0.7105	NPC327481
Intermediate Similarity	0.7087	NPC40488
Intermediate Similarity	0.708	NPC226778
Intermediate Similarity	0.708	NPC304761
Intermediate Similarity	0.708	NPC150254
Intermediate Similarity	0.708	NPC147000
Intermediate Similarity	0.7077	NPC132847
Intermediate Similarity	0.7073	NPC273830
Intermediate Similarity	0.7069	NPC158854
Intermediate Similarity	0.7048	NPC12429
Intermediate Similarity	0.704	NPC222466
Intermediate Similarity	0.7034	NPC474584
Intermediate Similarity	0.7019	NPC203076
Intermediate Similarity	0.7009	NPC470926
Intermediate Similarity	0.7009	NPC245259
Remote Similarity	0.6984	NPC101719
Remote Similarity	0.6964	NPC474582
Remote Similarity	0.6952	NPC198747
Remote Similarity	0.6942	NPC82963
Remote Similarity	0.6937	NPC303611
Remote Similarity	0.6937	NPC290515
Remote Similarity	0.6937	NPC108606
Remote Similarity	0.6937	NPC226096
Remote Similarity	0.6937	NPC164514
Remote Similarity	0.6929	NPC477937
Remote Similarity	0.6916	NPC258627
Remote Similarity	0.6911	NPC283760
Remote Similarity	0.6905	NPC22746
Remote Similarity	0.6903	NPC327226
Remote Similarity	0.6885	NPC311737
Remote Similarity	0.6885	NPC38458
Remote Similarity	0.6866	NPC153007
Remote Similarity	0.6864	NPC474149
Remote Similarity	0.686	NPC101139
Remote Similarity	0.686	NPC317254
Remote Similarity	0.6855	NPC476990
Remote Similarity	0.685	NPC472414
Remote Similarity	0.6846	NPC89769
Remote Similarity	0.6846	NPC126859
Remote Similarity	0.6846	NPC259665
Remote Similarity	0.6842	NPC471317
Remote Similarity	0.6842	NPC471310
Remote Similarity	0.6842	NPC164859
Remote Similarity	0.6827	NPC133162
Remote Similarity	0.6825	NPC472415
Remote Similarity	0.6822	NPC66177
Remote Similarity	0.6822	NPC8305
Remote Similarity	0.6822	NPC473322
Remote Similarity	0.6822	NPC268763
Remote Similarity	0.6818	NPC329430
Remote Similarity	0.6814	NPC469457
Remote Similarity	0.6814	NPC316797
Remote Similarity	0.681	NPC45033
Remote Similarity	0.68	NPC202521
Remote Similarity	0.678	NPC258056
Remote Similarity	0.6777	NPC118202
Remote Similarity	0.6777	NPC205652
Remote Similarity	0.6772	NPC285394
Remote Similarity	0.6772	NPC307020
Remote Similarity	0.6768	NPC189371
Remote Similarity	0.6765	NPC164449
Remote Similarity	0.6765	NPC184030
Remote Similarity	0.6757	NPC471320
Remote Similarity	0.6757	NPC471319
Remote Similarity	0.6746	NPC84281
Remote Similarity	0.6746	NPC252878
Remote Similarity	0.6746	NPC169485
Remote Similarity	0.6746	NPC317474
Remote Similarity	0.6746	NPC213126
Remote Similarity	0.6746	NPC291027
Remote Similarity	0.6742	NPC313663
Remote Similarity	0.6739	NPC472103
Remote Similarity	0.6733	NPC224544
Remote Similarity	0.6731	NPC119677
Remote Similarity	0.6731	NPC146703
Remote Similarity	0.6729	NPC325441
Remote Similarity	0.6726	NPC12730
Remote Similarity	0.6724	NPC67043
Remote Similarity	0.6724	NPC474695
Remote Similarity	0.672	NPC326232
Remote Similarity	0.672	NPC45777
Remote Similarity	0.672	NPC477061
Remote Similarity	0.6719	NPC47667
Remote Similarity	0.6718	NPC255447
Remote Similarity	0.6716	NPC127741
Remote Similarity	0.6716	NPC478140
Remote Similarity	0.6696	NPC202613
Remote Similarity	0.6695	NPC96224
Remote Similarity	0.6695	NPC153690
Remote Similarity	0.6695	NPC24101
Remote Similarity	0.6693	NPC6975
Remote Similarity	0.6693	NPC46427
Remote Similarity	0.6693	NPC35996
Remote Similarity	0.6692	NPC267237
Remote Similarity	0.6692	NPC71271
Remote Similarity	0.6691	NPC475578
Remote Similarity	0.6667	NPC108339
Remote Similarity	0.6667	NPC246913
Remote Similarity	0.6667	NPC473922
Remote Similarity	0.6667	NPC42423
Remote Similarity	0.6667	NPC326966
Remote Similarity	0.6667	NPC132636
Remote Similarity	0.6667	NPC95429
Remote Similarity	0.6667	NPC289381
Remote Similarity	0.6667	NPC20142
Remote Similarity	0.6667	NPC231705
Remote Similarity	0.6667	NPC329011
Remote Similarity	0.6667	NPC239357
Remote Similarity	0.6667	NPC77992
Remote Similarity	0.6667	NPC155847
Remote Similarity	0.6667	NPC215351
Remote Similarity	0.6667	NPC169016
Remote Similarity	0.6642	NPC161069
Remote Similarity	0.6641	NPC124802
Remote Similarity	0.6641	NPC271808
Remote Similarity	0.6639	NPC24777
Remote Similarity	0.6639	NPC470550
Remote Similarity	0.6639	NPC246904
Remote Similarity	0.6637	NPC322598
Remote Similarity	0.6636	NPC60408
Remote Similarity	0.6636	NPC473031
Remote Similarity	0.6636	NPC265521
Remote Similarity	0.6635	NPC14326
Remote Similarity	0.6635	NPC73637
Remote Similarity	0.6635	NPC121478
Remote Similarity	0.6617	NPC149379
Remote Similarity	0.661	NPC142297
Remote Similarity	0.6609	NPC318154
Remote Similarity	0.6591	NPC183722
Remote Similarity	0.6589	NPC4974
Remote Similarity	0.6587	NPC478016
Remote Similarity	0.6587	NPC321133
Remote Similarity	0.6587	NPC200964
Remote Similarity	0.6587	NPC478015
Remote Similarity	0.6587	NPC478014
Remote Similarity	0.6585	NPC473573
Remote Similarity	0.6585	NPC188010
Remote Similarity	0.6585	NPC197470
Remote Similarity	0.6581	NPC167336
Remote Similarity	0.6581	NPC473418
Remote Similarity	0.6571	NPC477770
Remote Similarity	0.6571	NPC328824
Remote Similarity	0.6571	NPC44649
Remote Similarity	0.6569	NPC476989
Remote Similarity	0.6569	NPC243162
Remote Similarity	0.6567	NPC90693
Remote Similarity	0.6567	NPC64897
Remote Similarity	0.6565	NPC116057
Remote Similarity	0.6565	NPC472413
Remote Similarity	0.6565	NPC295478
Remote Similarity	0.6562	NPC471314
Remote Similarity	0.6562	NPC471315
Remote Similarity	0.656	NPC314992
Remote Similarity	0.656	NPC310467
Remote Similarity	0.6557	NPC1986
Remote Similarity	0.6557	NPC474544
Remote Similarity	0.6549	NPC472258

Drug Structure

NPD5717 OpenBabel08211708292D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 1 25 1 M END $$$$

External Identifiers

TTD	DIB002826
DrugBank	DB01625
ChEMBL	CHEMBL1201232
IUPHAR/BPS
PharmaGKB	PA164781398
KEGG Drug
PubChem CID
ChEBI	6043
CAS Number	7492-32-2

Drug Properties

Molecular Weight	353.26
ALogP	-1.4214
MLogP	3.66
XLogP	8.25
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	44.08
RO5 Violation	1